3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

C17H23N3O2S — CID 127027678

IUPAC3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1
InChIInChI=1S/C17H23N3O2S/c1-22-14-8-6-13(7-9-14)15-12-16(20-19-15)17(21)18-10-4-2-3-5-11-23/h6-9,12,23H,2-5,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyOOUYKJDOCDQJBU-UHFFFAOYSA-N
MW333.46 g/mol
LogP3.31
Rot. Bonds9

About 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide

3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (PubChem CID 127027678) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
PubChem CID127027678
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1
InChIInChI=1S/C17H23N3O2S/c1-22-14-8-6-13(7-9-14)15-12-16(20-19-15)17(21)18-10-4-2-3-5-11-23/h6-9,12,23H,2-5,10-11H2,1H3,(H,18,21)(H,19,20)
InChIKeyOOUYKJDOCDQJBU-UHFFFAOYSA-N
XLogP3.31
TPSA67.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 760982
N'-[(4-methoxyphenyl)acetyl]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 833279
5-(2-hydroxy-3,5-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 2031826
7-methoxy-N-(3-methylbutyl)-4,5-dihydro-1H-benzo[g]indazole-3-carboxamide
CID 20954080
N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-5-carboxamide
CID 723663
3-(4-ethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 776488
5-(4-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid hydrazide
CID 801126
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide
CID 1872467
3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027679
N-(6-sulfanylhexyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 127027680
N-(3-methoxybenzyl)-5-(3-methoxyphenyl)-1H-pyrazole-3-carboxamide
CID 16022629
5-(2-hydroxyphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 666046

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide (CID 127027678) is 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is COc1ccc(-c2cc(C(=O)NCCCCCCS)[nH]n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
The InChIKey is OOUYKJDOCDQJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-22-14-8-6-13(7-9-14)15-12-16(20-19-15)17(21)18-10-4-2-3-5-11-23/h6-9,12,23H,2-5,10-11H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide?
3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide has a molecular weight of 333.46 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 127027678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).